ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate

C23H36O5S — CID 10670033

IUPACethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1ccc(CCCCCCCC(=O)OC)s1
InChIInChI=1S/C23H36O5S/c1-3-28-23(26)16-12-8-7-10-14-20(24)21-18-17-19(29-21)13-9-5-4-6-11-15-22(25)27-2/h17-18H,3-16H2,1-2H3
InChIKeyVCBBNPFNTXFUGT-UHFFFAOYSA-N
MW424.60 g/mol
LogP5.89
Rot. Bonds17

About ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate

ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate (PubChem CID 10670033) has the molecular formula C23H36O5S and a molecular weight of 424.60 g/mol. Its IUPAC name is ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate.

Molecular Properties

Compound Nameethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate
PubChem CID10670033
Molecular FormulaC23H36O5S
Molecular Weight424.60 g/mol
Exact Mass424.23
IUPAC Nameethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate
SMILESCCOC(=O)CCCCCCC(=O)c1ccc(CCCCCCCC(=O)OC)s1
InChIInChI=1S/C23H36O5S/c1-3-28-23(26)16-12-8-7-10-14-20(24)21-18-17-19(29-21)13-9-5-4-6-11-15-22(25)27-2/h17-18H,3-16H2,1-2H3
InChIKeyVCBBNPFNTXFUGT-UHFFFAOYSA-N
XLogP5.89
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.60
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 18472288
methyl 4-[5-(2,2,2-trifluoroacetyl)thiophen-2-yl]butanoate
CID 67323031
ethyl 5-hexylthiophene-2-carboxylate
CID 142697334
ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
6-(5-propanoylthiophen-2-yl)hexanoate
CID 2173300
methyl 6-[(5-ethylthiophene-2-carbonyl)amino]hexanoate
CID 43408697
methyl 2-(5-butanoylthiophen-2-yl)acetate
CID 13224044
ethyl 6-[2-(5-chlorothiophen-2-yl)ethylamino]hexanoate
CID 106036708
ethyl 5-oxo-5-thiophen-2-ylpentanoate
CID 94259951
1-(5-ethylthiophen-2-yl)pentan-1-one
CID 43160903
methyl 8-[[4-(4-ethoxy-4-oxobutyl)phenyl]methylamino]octanoate
CID 129315330

Frequently Asked Questions

What is the IUPAC name of ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate?
The IUPAC name of ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate (CID 10670033) is ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate.
What is the SMILES notation for ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate?
The canonical SMILES for ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate is CCOC(=O)CCCCCCC(=O)c1ccc(CCCCCCCC(=O)OC)s1.
What is the InChIKey of ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate?
The InChIKey is VCBBNPFNTXFUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O5S/c1-3-28-23(26)16-12-8-7-10-14-20(24)21-18-17-19(29-21)13-9-5-4-6-11-15-22(25)27-2/h17-18H,3-16H2,1-2H3.
What are the key properties of ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate?
ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate has a molecular weight of 424.60 g/mol, XLogP of 5.89, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-[5-(8-methoxy-8-oxooctyl)thiophen-2-yl]-8-oxooctanoate is sourced from PubChem (CID 10670033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).